MMsINC Database Search


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MMsINC code: MMs00414818

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(C)c1cc(NC(=O)C2CCN(CC2)c2ncccn2)ccc1OC

InChI:

InChI=1/C18H22N4O3/c1-24-15-5-4-14(12-16(15)25-2)21-17(23)13-6-10-22(11-7-13)18-19-8-3-9-20-18/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.468 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.22294	SlogP: 2.3489	Reactive groups: 0

Topological Properties
Globularity: 0.0450242	Sterimol/B1: 2.03647	Sterimol/B2: 3.60599	Sterimol/B3: 4.30517
Sterimol/B4: 7.53349	Sterimol/L: 19.7602

Surface and Volume Properties
Accessible surface: 619.69	Positive charged surface: 507.281	Negative charged surface: 112.409	Volume: 328.5
Hydrophobic surface: 536.274	Hydrophilic surface: 83.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.